Package CHEM :: Package CombiCDB :: Module ReactionScore

Module ReactionScore

Classes

MolScore
Base score object, abstract.

CompositeScore
Initialized with several MolScore objects, then generates scores for molecules based on the sum of each of these contributing scores.

MolBoltzmannProbabilityWeight
Composite function to calculate energy for a molecule and apply the Boltzmann distribution function to translate it into a probability weight.

BondDissociationEnergyScore
Just by looking up and summing standard values from a bond energy table.

UnrecognizedBondException
Just a specific exception instance to represent error of unrecognized bond type when looking up bond dissociation energies.

RingStrainScore
Apply penalties for ring strain

AromaticityScore
Apply bonuses for aromaticity.

FormalChargeScore
Apply penalties for formal charges.

HyperconjugationScore
Scale penalty for positively charged empty orbitals (i.e.

ChargeSeparationScore
Apply a penalty based on separation of positive and negative charges, particularly if they are right next to each other.

FreeEnergyNoResonance
Predicts molecule stability primarily based on various enthalpy contributors.

FreeEnergy
General energy calculator.